Urceolatol

Details

• Internal ID: 3261e6e3-b276-40b1-ae6f-167ebd1e5082
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives > Brominated biphenyls > Polybrominated biphenyls
• IUPAC Name: (3R,10R)-6,13-dibromo-3,10-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-7,14-diol
• InChI: InChI=1S/C16H12Br2O6/c1-21-15-5-3-7(17)12(20)14-9(5)10-6(16(22-2)24-14)4-8(18)11(19)13(10)23-15/h3-4,15-16,19-20H,1-2H3/t15-,16-/m1/s1
• InChI Key: IBOLQTVCOMGQKN-HZPDHXFCSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂Br₂O₆
• Molecular Weight: 460.07 g/mol
• Exact Mass: 459.89801 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.36
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL253320
• (3R,10R)-6,13-dibromo-3,10-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-7,14-diol
• (5r,10r)-2,7-dibromo-3,8-dihydroxy-5,10-dimethoxy-5,10-dihydrochromeno[5,4,3-cde]chromene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9330	93.30%
Caco-2	-	0.5780	57.80%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4554	45.54%
OATP2B1 inhibitior	-	0.5702	57.02%
OATP1B1 inhibitior	+	0.8329	83.29%
OATP1B3 inhibitior	+	0.8913	89.13%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4537	45.37%
P-glycoprotein inhibitior	-	0.7826	78.26%
P-glycoprotein substrate	-	0.9300	93.00%
CYP3A4 substrate	-	0.5496	54.96%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7012	70.12%
CYP3A4 inhibition	-	0.6514	65.14%
CYP2C9 inhibition	+	0.6873	68.73%
CYP2C19 inhibition	-	0.5107	51.07%
CYP2D6 inhibition	-	0.6430	64.30%
CYP1A2 inhibition	-	0.6362	63.62%
CYP2C8 inhibition	+	0.4767	47.67%
CYP inhibitory promiscuity	+	0.6463	64.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8723	87.23%
Carcinogenicity (trinary)	Danger	0.5564	55.64%
Eye corrosion	-	0.9667	96.67%
Eye irritation	+	0.8536	85.36%
Skin irritation	-	0.6999	69.99%
Skin corrosion	-	0.9722	97.22%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5446	54.46%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5322	53.22%
skin sensitisation	-	0.8803	88.03%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7073	70.73%
Acute Oral Toxicity (c)	III	0.5746	57.46%
Estrogen receptor binding	+	0.8085	80.85%
Androgen receptor binding	+	0.7059	70.59%
Thyroid receptor binding	+	0.7754	77.54%
Glucocorticoid receptor binding	+	0.7856	78.56%
Aromatase binding	+	0.5248	52.48%
PPAR gamma	+	0.7580	75.80%
Honey bee toxicity	-	0.8569	85.69%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9617	96.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.43%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.12%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.48%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	84.43%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.86%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.81%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.34%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 22833196
• LOTUS: LTS0079534
• wikiData: Q104401239